1-bromo-4-(trifluoromethoxy)benzene

• ChemBase ID: 6635
• Molecular Formular: C7H4BrF3O
• Molecular Mass: 241.0052696
• Monoisotopic Mass: 239.93976141
• SMILES: O(C(F)(F)F)c1ccc(cc1)Br
• Canonical SMILES: FC(Oc1ccc(cc1)Br)(F)F
• InChI: InChI=1S/C7H4BrF3O/c8-5-1-3-6(4-2-5)12-7(9,10)11/h1-4H
• InChIKey: SEAOBYFQWJFORM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-4-(trifluoromethoxy)benzene
• IUPAC Traditional name: 1-bromo-4-(trifluoromethoxy)benzene
• Synonyms: 1-Bromo-4-(trifluoromethoxy)benzene; 4-(Trifluoromethoxy)bromobenzene 98%; 1-Bromo-4-(trifluoromethoxy)benzene; 4-(Trifluoromethoxy)bromobenzene; 1-溴-4-(三氟甲氧基)苯

Database IDs

• CAS Number: 407-14-7
• EC Number: 206-979-2
• MDL Number: MFCD00040834
• Beilstein Number: 2046332
• PubChem SID: 24860653; 160969942
• PubChem CID: 521008

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.17311
• LogD (pH = 7.4): 4.17311
• Log P: 4.17311
• Molar Refractivity: 36.7511 cm^3
• Polarizability: 15.474467 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 153-155°C; 155-157°C; 80 °C/50 mmHg(lit.); 80°C/50mm
• Flash Point: 154.4 °F; 67°C(152°F); 68 °C; 68°C
• Density: 1.622; 1.622 g/mL at 25 °C(lit.)
• Refractive Index: 1.461; 1.4610; n20/D 1.461(lit.)
• Hydrophobicity(logP): 4.173

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Keep Cold
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 1
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-36/37/38-43-51/53; 36/37/38
• Safety Statements: 26-36/37-61; 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H334-H335; H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3

Product Information

• Purity: 95%; 97%; 98%; 99%
• Linear Formula: BrC6H4OCF3

DETAILS

Sigma Aldrich - 339601

Packaging
5 g in glass bottle